(3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone

C40H60N8O10 — CID 53360828

IUPAC(3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C40H60N8O10/c1-21(2)18-26-34(52)46-33(24(6)50)40(58)48-17-11-15-29(48)36(54)45-32(23(5)49)38(56)43-27(19-25-12-8-7-9-13-25)39(57)47-16-10-14-28(47)35(53)44-31(22(3)4)37(55)41-20-30(51)42-26/h7-9,12-13,21-24,26-29,31-33,49-50H,10-11,14-20H2,1-6H3,(H,41,55)(H,42,51)(H,43,56)(H,44,53)(H,45,54)(H,46,52)/t23-,24-,26+,27+,28+,29+,31+,32+,33+/m1/s1
InChIKeyQCYGONJLNWMGTQ-AMDHWJNXSA-N
MW812.97 g/mol
LogP-1.77
Rot. Bonds7

About (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone

(3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone (PubChem CID 53360828) has the molecular formula C40H60N8O10 and a molecular weight of 812.97 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone.

Molecular Properties

Compound Name(3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone
PubChem CID53360828
Molecular FormulaC40H60N8O10
Molecular Weight812.97 g/mol
Exact Mass812.44
IUPAC Name(3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C40H60N8O10/c1-21(2)18-26-34(52)46-33(24(6)50)40(58)48-17-11-15-29(48)36(54)45-32(23(5)49)38(56)43-27(19-25-12-8-7-9-13-25)39(57)47-16-10-14-28(47)35(53)44-31(22(3)4)37(55)41-20-30(51)42-26/h7-9,12-13,21-24,26-29,31-33,49-50H,10-11,14-20H2,1-6H3,(H,41,55)(H,42,51)(H,43,56)(H,44,53)(H,45,54)(H,46,52)/t23-,24-,26+,27+,28+,29+,31+,32+,33+/m1/s1
InChIKeyQCYGONJLNWMGTQ-AMDHWJNXSA-N
XLogP-1.77
TPSA255.68 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 5-1.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone?
The IUPAC name of (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone (CID 53360828) is (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone.
What is the SMILES notation for (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone?
The canonical SMILES for (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone?
The InChIKey is QCYGONJLNWMGTQ-AMDHWJNXSA-N. The full InChI is InChI=1S/C40H60N8O10/c1-21(2)18-26-34(52)46-33(24(6)50)40(58)48-17-11-15-29(48)36(54)45-32(23(5)49)38(56)43-27(19-25-12-8-7-9-13-25)39(57)47-16-10-14-28(47)35(53)44-31(22(3)4)37(55)41-20-30(51)42-26/h7-9,12-13,21-24,26-29,31-33,49-50H,10-11,14-20H2,1-6H3,(H,41,55)(H,42,51)(H,43,56)(H,44,53)(H,45,54)(H,46,52)/t23-,24-,26+,27+,28+,29+,31+,32+,33+/m1/s1.
What are the key properties of (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone?
(3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone has a molecular weight of 812.97 g/mol, XLogP of -1.77, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,15S,18S,24S,27S)-3-benzyl-6,15-bis[(1R)-1-hydroxyethyl]-18-(2-methylpropyl)-24-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone is sourced from PubChem (CID 53360828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).